vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:17:13 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.233 0.480- 5 1.63 6 1.64 2 0.531 0.474 0.387- 6 1.63 8 1.67 3 0.333 0.375 0.659- 5 1.63 7 1.63 4 0.314 0.624 0.583- 18 0.95 7 1.66 5 0.332 0.240 0.568- 9 1.48 10 1.48 1 1.63 3 1.63 6 0.592 0.331 0.435- 11 1.47 12 1.48 2 1.63 1 1.64 7 0.274 0.520 0.706- 13 1.49 14 1.49 3 1.63 4 1.66 8 0.526 0.641 0.389- 15 1.48 16 1.51 17 1.52 2 1.67 9 0.328 0.122 0.657- 5 1.48 10 0.215 0.241 0.477- 5 1.48 11 0.661 0.259 0.327- 6 1.47 12 0.686 0.344 0.548- 6 1.48 13 0.126 0.514 0.719- 7 1.49 14 0.340 0.558 0.835- 7 1.49 15 0.389 0.697 0.380- 8 1.48 16 0.598 0.695 0.268- 8 1.51 17 0.582 0.687 0.523- 8 1.52 18 0.314 0.719 0.591- 4 0.95 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.468684140 0.233056530 0.480206550 0.531413250 0.474206270 0.386563000 0.333318680 0.375144000 0.659247860 0.313931660 0.623850780 0.583300530 0.331830940 0.240141400 0.567940220 0.592031520 0.330662080 0.434889680 0.274240290 0.519818180 0.706416110 0.526493360 0.641097730 0.389005690 0.327755120 0.121552700 0.656548270 0.214978990 0.240692460 0.476841160 0.660848830 0.258723310 0.326786970 0.685791750 0.343775000 0.548058420 0.125672790 0.513941790 0.719319850 0.340014030 0.557842050 0.834922090 0.389127420 0.696733310 0.380013110 0.598187870 0.695369160 0.267788380 0.581830910 0.687323160 0.522543850 0.313934580 0.718588080 0.590666250 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.46868414 0.23305653 0.48020655 0.53141325 0.47420627 0.38656300 0.33331868 0.37514400 0.65924786 0.31393166 0.62385078 0.58330053 0.33183094 0.24014140 0.56794022 0.59203152 0.33066208 0.43488968 0.27424029 0.51981818 0.70641611 0.52649336 0.64109773 0.38900569 0.32775512 0.12155270 0.65654827 0.21497899 0.24069246 0.47684116 0.66084883 0.25872331 0.32678697 0.68579175 0.34377500 0.54805842 0.12567279 0.51394179 0.71931985 0.34001403 0.55784205 0.83492209 0.38912742 0.69673331 0.38001311 0.59818787 0.69536916 0.26778838 0.58183091 0.68732316 0.52254385 0.31393458 0.71858808 0.59066625 position of ions in cartesian coordinates (Angst): 4.68684140 2.33056530 4.80206550 5.31413250 4.74206270 3.86563000 3.33318680 3.75144000 6.59247860 3.13931660 6.23850780 5.83300530 3.31830940 2.40141400 5.67940220 5.92031520 3.30662080 4.34889680 2.74240290 5.19818180 7.06416110 5.26493360 6.41097730 3.89005690 3.27755120 1.21552700 6.56548270 2.14978990 2.40692460 4.76841160 6.60848830 2.58723310 3.26786970 6.85791750 3.43775000 5.48058420 1.25672790 5.13941790 7.19319850 3.40014030 5.57842050 8.34922090 3.89127420 6.96733310 3.80013110 5.98187870 6.95369160 2.67788380 5.81830910 6.87323160 5.22543850 3.13934580 7.18588080 5.90666250 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3693480E+03 (-0.1433022E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2793.18597624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15049419 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00480314 eigenvalues EBANDS = -272.13465526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.34799353 eV energy without entropy = 369.35279668 energy(sigma->0) = 369.34959458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3650283E+03 (-0.3519031E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2793.18597624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15049419 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145151 eigenvalues EBANDS = -637.16924729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.31965616 eV energy without entropy = 4.31820465 energy(sigma->0) = 4.31917232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9959492E+02 (-0.9925721E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2793.18597624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15049419 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03019900 eigenvalues EBANDS = -736.79291406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.27526312 eV energy without entropy = -95.30546213 energy(sigma->0) = -95.28532946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4753874E+01 (-0.4744135E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2793.18597624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15049419 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.04518456 eigenvalues EBANDS = -741.56177323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.02913673 eV energy without entropy = -100.07432129 energy(sigma->0) = -100.04419825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9192128E-01 (-0.9187770E-01) number of electron 49.9999940 magnetization augmentation part 2.6828359 magnetization Broyden mixing: rms(total) = 0.22374E+01 rms(broyden)= 0.22363E+01 rms(prec ) = 0.27483E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2793.18597624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15049419 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.04474921 eigenvalues EBANDS = -741.65325915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.12105801 eV energy without entropy = -100.16580722 energy(sigma->0) = -100.13597441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8658492E+01 (-0.3046156E+01) number of electron 49.9999951 magnetization augmentation part 2.1261757 magnetization Broyden mixing: rms(total) = 0.11740E+01 rms(broyden)= 0.11736E+01 rms(prec ) = 0.13110E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 1.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2896.75459769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.85564513 PAW double counting = 3122.00952226 -3060.44243742 entropy T*S EENTRO = 0.03423419 eigenvalues EBANDS = -634.59819990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.46256623 eV energy without entropy = -91.49680042 energy(sigma->0) = -91.47397763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8657851E+00 (-0.1828605E+00) number of electron 49.9999951 magnetization augmentation part 2.0367389 magnetization Broyden mixing: rms(total) = 0.48049E+00 rms(broyden)= 0.48042E+00 rms(prec ) = 0.59005E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 1.1346 1.3994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2924.38783220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.00170856 PAW double counting = 4786.84399291 -4725.41208070 entropy T*S EENTRO = 0.03298471 eigenvalues EBANDS = -608.10882162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59678114 eV energy without entropy = -90.62976585 energy(sigma->0) = -90.60777604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4006910E+00 (-0.5471416E-01) number of electron 49.9999951 magnetization augmentation part 2.0572025 magnetization Broyden mixing: rms(total) = 0.16880E+00 rms(broyden)= 0.16879E+00 rms(prec ) = 0.23395E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.1990 1.1029 1.1029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2940.12877318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.24960421 PAW double counting = 5506.33628105 -5444.91657381 entropy T*S EENTRO = 0.03440437 eigenvalues EBANDS = -593.20429997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19609014 eV energy without entropy = -90.23049451 energy(sigma->0) = -90.20755826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9605451E-01 (-0.1433908E-01) number of electron 49.9999951 magnetization augmentation part 2.0617554 magnetization Broyden mixing: rms(total) = 0.44685E-01 rms(broyden)= 0.44660E-01 rms(prec ) = 0.92169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.3200 1.1314 1.1314 1.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2956.42592754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26878803 PAW double counting = 5818.47929359 -5757.11186088 entropy T*S EENTRO = 0.03635124 eigenvalues EBANDS = -577.77994727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10003563 eV energy without entropy = -90.13638687 energy(sigma->0) = -90.11215271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8374409E-02 (-0.4234247E-02) number of electron 49.9999951 magnetization augmentation part 2.0514093 magnetization Broyden mixing: rms(total) = 0.33132E-01 rms(broyden)= 0.33110E-01 rms(prec ) = 0.60359E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4806 2.1367 2.1367 0.9021 1.1138 1.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2964.71099588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60428072 PAW double counting = 5847.63181095 -5786.27734303 entropy T*S EENTRO = 0.03657046 eigenvalues EBANDS = -569.80925164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09166122 eV energy without entropy = -90.12823169 energy(sigma->0) = -90.10385138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2799065E-02 (-0.6652828E-03) number of electron 49.9999951 magnetization augmentation part 2.0533981 magnetization Broyden mixing: rms(total) = 0.12827E-01 rms(broyden)= 0.12825E-01 rms(prec ) = 0.36543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5297 2.5850 2.2701 1.0086 1.0086 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2966.46525324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58933668 PAW double counting = 5803.54585094 -5742.15972043 entropy T*S EENTRO = 0.03739938 eigenvalues EBANDS = -568.07534081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09446029 eV energy without entropy = -90.13185967 energy(sigma->0) = -90.10692675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2871808E-02 (-0.6238854E-03) number of electron 49.9999951 magnetization augmentation part 2.0563870 magnetization Broyden mixing: rms(total) = 0.12755E-01 rms(broyden)= 0.12748E-01 rms(prec ) = 0.25099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5432 2.7053 2.7053 1.1701 1.1701 0.9693 1.0412 1.0412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2969.52833548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66734867 PAW double counting = 5794.21672611 -5732.81415615 entropy T*S EENTRO = 0.03717969 eigenvalues EBANDS = -565.10936214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09733210 eV energy without entropy = -90.13451179 energy(sigma->0) = -90.10972533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.3659225E-02 (-0.1673496E-03) number of electron 49.9999951 magnetization augmentation part 2.0547259 magnetization Broyden mixing: rms(total) = 0.76515E-02 rms(broyden)= 0.76464E-02 rms(prec ) = 0.15404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6894 3.8023 2.5178 2.1267 0.9162 1.0656 1.0656 1.0104 1.0104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2970.96573551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67635541 PAW double counting = 5782.66298253 -5721.25740287 entropy T*S EENTRO = 0.03661125 eigenvalues EBANDS = -563.68706932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10099132 eV energy without entropy = -90.13760257 energy(sigma->0) = -90.11319507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3450212E-02 (-0.1049490E-03) number of electron 49.9999951 magnetization augmentation part 2.0544049 magnetization Broyden mixing: rms(total) = 0.57602E-02 rms(broyden)= 0.57589E-02 rms(prec ) = 0.94649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6906 4.3051 2.5380 2.2566 1.1645 1.1645 0.9579 0.9579 0.9356 0.9356 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.36010485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70711122 PAW double counting = 5791.35612082 -5729.94932055 entropy T*S EENTRO = 0.03663891 eigenvalues EBANDS = -562.32815427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10444153 eV energy without entropy = -90.14108045 energy(sigma->0) = -90.11665451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2609202E-02 (-0.4045745E-04) number of electron 49.9999951 magnetization augmentation part 2.0541975 magnetization Broyden mixing: rms(total) = 0.27746E-02 rms(broyden)= 0.27727E-02 rms(prec ) = 0.52061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7974 5.2365 2.5973 2.2274 1.7407 1.0017 1.0017 1.1439 1.1439 0.9405 0.9405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.72574215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70874526 PAW double counting = 5789.53978953 -5728.13487736 entropy T*S EENTRO = 0.03676881 eigenvalues EBANDS = -561.96500202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10705074 eV energy without entropy = -90.14381955 energy(sigma->0) = -90.11930701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1837276E-02 (-0.3552885E-04) number of electron 49.9999951 magnetization augmentation part 2.0550870 magnetization Broyden mixing: rms(total) = 0.28496E-02 rms(broyden)= 0.28479E-02 rms(prec ) = 0.40806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8144 5.8235 2.8132 2.4501 1.7739 0.9858 0.9858 1.1091 1.1091 0.9167 0.9956 0.9956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.72780080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69688568 PAW double counting = 5787.81473872 -5726.40786544 entropy T*S EENTRO = 0.03679940 eigenvalues EBANDS = -561.95491277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10888801 eV energy without entropy = -90.14568741 energy(sigma->0) = -90.12115448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4978349E-03 (-0.3524194E-05) number of electron 49.9999951 magnetization augmentation part 2.0549434 magnetization Broyden mixing: rms(total) = 0.19497E-02 rms(broyden)= 0.19496E-02 rms(prec ) = 0.27370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9186 6.5625 2.8968 2.3360 2.3360 1.0180 1.0180 1.4616 1.1897 1.1897 1.2004 0.9074 0.9074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.80344865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69860404 PAW double counting = 5789.39511530 -5727.98886391 entropy T*S EENTRO = 0.03677675 eigenvalues EBANDS = -561.88083657 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10938585 eV energy without entropy = -90.14616259 energy(sigma->0) = -90.12164476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.6137881E-03 (-0.1994158E-04) number of electron 49.9999951 magnetization augmentation part 2.0546367 magnetization Broyden mixing: rms(total) = 0.16708E-02 rms(broyden)= 0.16689E-02 rms(prec ) = 0.21783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8555 6.7475 3.4035 2.4324 2.2517 1.0516 1.0516 1.1463 1.1463 1.1442 0.9199 0.9199 0.9534 0.9534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.78250329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69643433 PAW double counting = 5790.84415272 -5729.43781863 entropy T*S EENTRO = 0.03672865 eigenvalues EBANDS = -561.90026061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10999964 eV energy without entropy = -90.14672829 energy(sigma->0) = -90.12224252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.3982660E-04 (-0.1463373E-05) number of electron 49.9999951 magnetization augmentation part 2.0547261 magnetization Broyden mixing: rms(total) = 0.10589E-02 rms(broyden)= 0.10588E-02 rms(prec ) = 0.13908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8543 7.0020 3.5098 2.4089 2.3354 1.1430 1.1430 1.4915 0.9931 0.9931 1.0986 1.0986 0.9144 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.76662297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69536378 PAW double counting = 5790.42684046 -5729.02034600 entropy T*S EENTRO = 0.03674270 eigenvalues EBANDS = -561.91528463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11003946 eV energy without entropy = -90.14678216 energy(sigma->0) = -90.12228703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.8048761E-04 (-0.4782858E-05) number of electron 49.9999951 magnetization augmentation part 2.0549267 magnetization Broyden mixing: rms(total) = 0.73360E-03 rms(broyden)= 0.73223E-03 rms(prec ) = 0.97714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8833 7.2536 4.0655 2.4754 2.4754 1.7030 1.0033 1.0033 1.1777 1.1777 0.9981 0.9981 1.0669 1.0217 0.9150 0.9150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.75342016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69476863 PAW double counting = 5790.25766452 -5728.85096518 entropy T*S EENTRO = 0.03675815 eigenvalues EBANDS = -561.92819311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11011995 eV energy without entropy = -90.14687810 energy(sigma->0) = -90.12237267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.5763510E-04 (-0.9871362E-06) number of electron 49.9999951 magnetization augmentation part 2.0547778 magnetization Broyden mixing: rms(total) = 0.20888E-03 rms(broyden)= 0.20860E-03 rms(prec ) = 0.30687E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9206 7.6851 4.3523 2.5978 2.4644 1.9747 1.5614 0.9840 0.9840 1.0074 1.0074 1.1597 1.1597 1.0403 0.9747 0.8880 0.8880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.76771075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69579262 PAW double counting = 5790.55866510 -5729.15246503 entropy T*S EENTRO = 0.03675110 eigenvalues EBANDS = -561.91447781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11017758 eV energy without entropy = -90.14692868 energy(sigma->0) = -90.12242795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.3129360E-04 (-0.5847572E-06) number of electron 49.9999951 magnetization augmentation part 2.0547415 magnetization Broyden mixing: rms(total) = 0.13033E-03 rms(broyden)= 0.13009E-03 rms(prec ) = 0.18598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9037 7.7977 4.5912 2.7038 2.4531 2.0091 0.9777 0.9777 1.5813 1.0087 1.0087 1.2185 1.2185 1.0654 1.0654 0.9311 0.8780 0.8780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.76545037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69576348 PAW double counting = 5790.23900390 -5728.83276631 entropy T*S EENTRO = 0.03674994 eigenvalues EBANDS = -561.91677670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11020888 eV energy without entropy = -90.14695881 energy(sigma->0) = -90.12245886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1047992E-04 (-0.1759398E-06) number of electron 49.9999951 magnetization augmentation part 2.0547584 magnetization Broyden mixing: rms(total) = 0.16514E-03 rms(broyden)= 0.16509E-03 rms(prec ) = 0.21571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9179 7.8497 4.7937 2.8789 2.4833 1.8793 1.8793 1.7622 0.9795 0.9795 1.0066 1.0066 1.1620 1.1620 1.0197 1.0197 0.9332 0.8634 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.75994801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69551638 PAW double counting = 5790.12468236 -5728.71835041 entropy T*S EENTRO = 0.03674588 eigenvalues EBANDS = -561.92213276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11021936 eV energy without entropy = -90.14696524 energy(sigma->0) = -90.12246799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.3954719E-05 (-0.6037531E-07) number of electron 49.9999951 magnetization augmentation part 2.0547584 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1001.79811600 -Hartree energ DENC = -2972.75804310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69542778 PAW double counting = 5790.07669458 -5728.67031963 entropy T*S EENTRO = 0.03674745 eigenvalues EBANDS = -561.92399760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11022331 eV energy without entropy = -90.14697076 energy(sigma->0) = -90.12247246 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6663 2 -79.5471 3 -79.7929 4 -79.6559 5 -93.1043 6 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------------------------------------------------------------------------------------- Total -1.2802739 -2.4062218 -1.8169510 0.8838491 0.3840896 -1.3631003 in kB -2.0512259 -3.8551941 -2.9110776 1.4160830 0.6153796 -2.1839284 external PRESSURE = -2.9391659 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.980 0.006 4.224 2 1.231 2.972 0.004 4.208 3 1.233 2.989 0.005 4.227 4 1.243 2.966 0.010 4.220 5 0.674 0.974 0.321 1.969 6 0.673 0.974 0.318 1.964 7 0.672 0.960 0.301 1.932 8 0.683 0.955 0.193 1.832 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.154 0.001 0.000 0.155 12 0.154 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.153 0.001 0.000 0.154 16 0.149 0.001 0.000 0.150 17 0.148 0.001 0.000 0.148 18 0.159 0.006 0.000 0.166 -------------------------------------------------- tot 9.17 15.78 1.16 26.12 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 165.042 User time (sec): 164.190 System time (sec): 0.852 Elapsed time (sec): 165.178 Maximum memory used (kb): 882964. Average memory used (kb): N/A Minor page faults: 191525 Major page faults: 0 Voluntary context switches: 2463